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5-Bromo-3-cyanoindole

5-Bromo-3-cyanoindole structure

CAS No:
90271-86-6
Formula:
C9H5BrN2
Chemical Name:
5-Bromo-3-cyanoindole
Synonyms:
5-BROMO-3-CYANOINDOLE;5-BROMO-3-FLUOROINDOLE;5-Bromo-3-cyano-1H-indole;5-Bromo-1H-indole-3-carbonitrile;1H-Indole-3-carbonitrile, 5-bromo-;5-BroMoindole-3-lindoleforMonitrile
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5-Bromo-3-cyanoindole Basic Attributes

Molecular Weight：

221.05

Exact Mass：

219.963608

DSSTox ID：

DTXSID60394396

HScode：

2933990090

Characteristics

PSA：

39.6

XLogP3：

Density：

1.7±0.1 g/cm3

Boiling Point：

405.9°C at 760 mmHg

Flash Point：

199.3±23.2 °C

Refractive Index：

1.727

5-Bromo-3-cyanoindole Use and Manufacturing

General procedure: To a solution of the appropriate indoles 3a–d (6.8 mmol) in anhydrous acetonitrile (6.0 mL), chlorosulfonyl isocyanate (CSI) (0.63 mL, 7.25 mmol) was added dropwise at 0 °C and the reactionmixture was stirred at 0 °C for 2 h. Anhydrous dimethylformamide (DMF) (1.3 mL, 170.0 mmol)was added dropwise and the mixture was stirred at 0 C for 2 h. The mixture was poured intoice-water and the obtained precipitate was filtered off, dried (anhydrous Na2SO4) and purified bycolumn chromatography using petroleum ether/ethyl acetate (40/60) (for 4b–d) or ethyl acetate (for4a) as eluent.General procedure: In the same manner as in except that the reaction was carried out under the conditions shown in Tables 1 and 2, The compound (3105) was obtained in an isolated yield of 42percent.5-Bromo-7-methyl-1H-indole-3-carbonitrile

Computed Properties

Molecular Weight:221.05
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:219.96361
Monoisotopic Mass:219.96361
Topological Polar Surface Area:39.6
Heavy Atom Count:12
Complexity:220
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5-Bromo-3-Cyanoindole

CAS No.: 90271-86-6

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